Atom-Molecule Interactions on Transition Metal Surfaces:A DFT Study of CO and Several Atoms on Rh(100),Pd(100)and Ir(100)

摘要

Density functional theory(DFT)calculations have been performed to determine the interaction energy between a CO probe molecule and all atoms from the first three rows of the periodic table coadsorbed on Rh(100),Pd(100)and Ir(100)metal surfaces.Varying the coverage of CO or the coadsorbed atom proved to have a profound effect on the strength of the interaction energy.The general trend,however,is the same in all cases:the interaction energy becomes more repulsive when moving towards the right along a row of elements,and reaches a maximum somewhere in the middle of a row of elements.The absolute value of the interaction energy between an atom-CO pair ranges from about-0.40 eV(39 kJ mol~(-1))attraction to +0.70 eV(68 kJ mol~(-1))repulsion,depending on the coadsorbate,the metal and the coverage.The general trend in interaction energies seems to be a common characteristic for several transition metals.